Takinolide dimer

Details

• Internal ID: f7e07684-03a0-4fa6-8cb9-5031ba821d77
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(undecyl)-1,7-dioxacyclododecane-2,8-dione
• InChI: InChI=1S/C34H64O6/c1-3-5-7-9-11-13-15-17-19-25-33(29-35)27-21-23-32(38)40-34(30-36,28-22-24-31(37)39-33)26-20-18-16-14-12-10-8-6-4-2/h35-36H,3-30H2,1-2H3/t33-,34-/m1/s1
• InChI Key: OTCVHAIYZWVNGN-KKLWWLSJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₆₄O₆
• Molecular Weight: 568.90 g/mol
• Exact Mass: 568.47028976 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 10.60
• Atomic LogP (AlogP): 8.73
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 22

Synonyms

• CHEMBL3347530
• SCHEMBL18134612
• DTXSID201047372
• CCG-257562

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8785	87.85%
Caco-2	-	0.6587	65.87%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8229	82.29%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8940	89.40%
OATP1B3 inhibitior	+	0.9143	91.43%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7481	74.81%
P-glycoprotein inhibitior	-	0.4904	49.04%
P-glycoprotein substrate	-	0.8808	88.08%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.8622	86.22%
CYP3A4 inhibition	-	0.6487	64.87%
CYP2C9 inhibition	-	0.8781	87.81%
CYP2C19 inhibition	-	0.8679	86.79%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8521	85.21%
CYP2C8 inhibition	-	0.9319	93.19%
CYP inhibitory promiscuity	-	0.9758	97.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6356	63.56%
Eye corrosion	-	0.9771	97.71%
Eye irritation	+	0.5472	54.72%
Skin irritation	-	0.8461	84.61%
Skin corrosion	-	0.9672	96.72%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5217	52.17%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5242	52.42%
skin sensitisation	-	0.9140	91.40%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6577	65.77%
Acute Oral Toxicity (c)	III	0.6008	60.08%
Estrogen receptor binding	+	0.5439	54.39%
Androgen receptor binding	-	0.6105	61.05%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6302	63.02%
Aromatase binding	-	0.5183	51.83%
PPAR gamma	-	0.5119	51.19%
Honey bee toxicity	-	0.9857	98.57%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7137	71.37%
Fish aquatic toxicity	+	0.7950	79.50%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	176 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL299	P17252	Protein kinase C alpha	98.99%	98.03%
CHEMBL2581	P07339	Cathepsin D	97.80%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.51%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	92.59%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.93%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.80%	91.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.23%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.89%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	83.35%	99.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.93%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.72%	93.99%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.71%	92.86%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.51%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44222047
• LOTUS: LTS0181967
• wikiData: Q77279823